An efficient method for quantum transport simulations in the time domain

Chemical Physics

Volumn 391, Issue 1, 2011, Pages 69-77

  Wang, Y ^a   Yam, C Y ^a,b   Frauenheim, Th ^a   Chen, G H ^b   Niehaus, T A ^c  

^a UNIVERSITY OF BREMEN   (Germany)

^b UNIVERSITY OF HONG KONG   (Hong Kong)

^c UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

DFTB; Molecular electronics; Quantum transport; Time dependent density functional theory

Indexed keywords

EID: 82255175069     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.04.006     Document Type: Article

References (48)

1. J.C. Cuevas, and E. Scheer Molecular Electronics: An Introduction to Theory and Experiment 2010 World Scientific
2. S.M. Lindsay, and M.A. Ratner Adv. Mater. 19 1 2007 23
3. L.P. Kadanoff, and G. Baym Quantum Statistical Mechanics: Green's Function Methods in Equilibrium and Nonequilibrium Problems 1989 Addison-Wesley
4. R. Landauer IBM J. Res. Dev. 1 1957 233
5. M. Büttiker Phys. Rev. Lett. 57 14 1986 1761
6. J.K. Tomfohr, and O.F. Sankey Phys. Stat. Sol. B 226 1 2001 115
7. R. Baer, T. Seideman, S. Ilani, and D. Neuhauser J. Chem. Phys. 120 2004 3387
8. K. Burke, R. Car, and R. Gebauer Phys. Rev. Lett. 94 14 2005 146803
9. N. Bushong, N. Sai, and M. Di Ventra Nano Lett. 5 2005 2569
10. S. Kurth, G. Stefanucci, C.O. Almbladh, A. Rubio, and E.K.U. Gross Phys. Rev. B 72 3 2005 35308
11. C. Cheng, J. Evans, and T. Van Voorhis Phys. Rev. B 74 2006 155112
12. X. Zheng, F. Wang, C.Y. Yam, Y. Mo, and G.H. Chen Phys. Rev. B 75 19 2007 195127
13. J. Evans, O. Vydrov, and T. Van Voorhis J. Chem. Phys. 131 2009 034106
14. G. Stefanucci, and C.O. Almbladh Phys. Rev. B 69 19 2004 195318
15. F. Evers, F. Weigend, and M. Koentopp Phys. Rev. B 69 23 2004 235411
16. N. Sai, M. Zwolak, G. Vignale, and M. Di Ventra Phys. Rev. Lett. 94 18 2005 186810
17. G. Vignale, and M. Di Ventra Phys. Rev. B 79 1 2009 14201
18. C.Y. Yam, X. Zheng, G.H. Chen, Y. Wang, T. Frauenheim, T.A. Niehaus, Time-dependent versus static quantum transport simulations beyond linear response. Available from: .
19. M. Koentopp, C. Chang, K. Burke, and R. Car J. Phys. Condens. Matter 20 2008 083203
20. G. Stefanucci, S. Kurth, E. Gross, and A. Rubio Molecular and Nano Electronics: Analysis, Design and Simulation 2006 Elsevier Science Ltd p. 247 (Chapter 10)
21. G. Stefanucci, S. Kurth, A. Rubio, and E. Gross Phys. Rev. B 77 2008 75339
22. E. Khosravi, G. Stefanucci, S. Kurth, and E. Gross Phys. Chem. Chem. Phys. 11 2009 4535
23. C.Y. Yam, Y. Mo, F. Wang, X. Li, G.H. Chen, X. Zheng, Y. Matsuda, J. Tahir-Kheli, and A.G. William III Nanotech. 19 2008 495203
24. X. Zheng, G.H. Chen, Y. Mo, S.K. Koo, H. Tian, C.Y. Yam, and Y.J. Yan J. Chem. Phys. 133 2010 114101
25. G. Seifert, H. Eschrig, and W. Bieger Z. Phys. Chem. (Leipzig) 267 1986 529
26. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner Phys. Rev. B 51 19 1995 12947
27. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert Phys. Rev. B 58 11 1998 7260
28. T.A. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G. Seifert, and T. Frauenheim Phys. Rev. B 63 8 2001 085108
29. T.A. Niehaus, D. Heringer, B. Torralva, and T. Frauenheim Eur. Phys. J. D 35 3 2005 467
30. T.A. Niehaus J. Mol. Struct. Theochem. 914 2009 38
31. H. Haug, and A.P. Jauho Quantum Kinetics in Transport and Optics of Semiconductors 2008 Springer Verlag
32. T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. Di Carlo, and S. Suhai J. Phys. Condens. Matter 14 11 2002 3015
33. G. Seifert J. Phys. Chem. A 111 26 2007 5609 10.1021/jp069056r Available from: (Pubitemid 47166763)
34. N. Otte, M. Scholten, and W. Thiel J. Phys. Chem. A 111 26 2007 5751
35. J.C. Slater, and G.F. Koster Phys. Rev. 94 6 1954 1498
36. T.A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, and T. Frauenheim Phys. Rev. A 71 2 2005 022508
37. A. Pecchia, G. Penazzi, L. Salvucci, and A. di Carlo New J. Phys. 10 2008 065022
38. M.P. López Sancho, J.M. López Sancho, J.M.L. Sancho, and J. Rubio J. Phys. F: Met. Phys. 15 1985 851
39. A. Beste, V. Meunier, and R.J. Harrison J. Chem. Phys. 128 2008 154713
40. B. Aradi, B. Hourahine, and T. Frauenheim J. Phys. Chem. A 111 26 2007 5678
41. B. Larade, J. Taylor, H. Mehrez, and H. Guo Phys. Rev. B 64 7 2001 75420
42. M. Brandbyge, J.L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro Phys. Rev. B 65 16 2002 165401
43. S.H. Ke, H.U. Baranger, and W. Yang Phys. Rev. B 70 8 2004 85410
44. C.G. Sánchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield, and T.N. Todorov J. Chem. Phys. 124 2006 214708
45. E. Khosravi, S. Kurth, G. Stefanucci, and E.K.U. Gross Appl. Phys. A 93 2 2008 355
46. S.H. Ke, R. Liu, W. Yang, and H.U. Baranger J. Chem. Phys. 132 2010 234105
47. M. Strange, C. Rostgaard, H. Häkkinen, and K.S. Thygesen Phys. Rev. B 83 11 2011 115108 10.1103/PhysRevB.83.115108
48. A. Gagliardi, A. Pecchia, T.A. Niehaus, T. Frauenheim, and A. Di Carlo Quasiparticle correction for electronic transport in molecular wires J. Comput. Electron. 6 2007 345